Information card for entry 7206436

Structure parameters

• Common name: 9-benzyl-N-methyl-9H-purin-6-amine
• Chemical name: 9-benzyl-N-methyl-9H-purin-6-amine
• Formula: C13 H13 N5
• Calculated formula: C13 H13 N5
• Title of publication: Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.
• Authors of publication: Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 35
• Pages of publication: 15854 - 15864
• a: 21.133 ± 0.002 Å
• b: 8.8277 ± 0.0012 Å
• c: 13.0345 ± 0.0016 Å
• α: 90°
• β: 96.616 ± 0.01°
• γ: 90°
• Cell volume: 2415.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No